iterations/neb0_image02_iter4.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image02
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.205088294974 0.528703945272 0.309851724802} C1 1 1
14 {} {0.259015451302 0.491737080504 0.268021296607} Si1 2 1
14 {} {0.158379618268 0.537220808665 0.228870982285} Si2 3 1
8 {} {0.271647317449 0.524922441194 0.170258343473} O1 4 1
8 {} {0.298996950501 0.511992694149 0.339012985902} O2 5 1
6 {} {0.257052323343 0.398552542863 0.260993071757} C2 6 1
6 {} {0.126855628557 0.457487474942 0.211095778249} C3 7 1
8 {} {0.182883998091 0.563006695113 0.134567098476} O3 8 1
8 {} {0.12304061102 0.59838255976 0.255729496392} O4 9 1
14 {} {0.350487910711 0.540940359969 0.34407179007} Si3 10 1
7 {} {0.385233545463 0.478010339521 0.385692691449} N1 11 1
14 {} {0.439664768453 0.476468141464 0.344841621534} Si4 12 1
14 {} {0.364855220754 0.4238163988 0.468515797909} Si5 13 1
7 {} {0.335726091749 0.461639450561 0.553915090162} N2 14 1
7 {} {0.461635899674 0.556169815109 0.351015501609} N3 15 1
1 {} {0.193478810668 0.500103371372 0.36833545036} H1 16 1
1 {} {0.212915607389 0.579534701027 0.33403628163} H2 17 1
1 {} {0.246083473215 0.544932659794 0.139507300607} H3 18 1
1 {} {0.251904171455 0.375588960671 0.326858838027} H4 19 1
1 {} {0.288784889687 0.379544396668 0.234204065341} H5 20 1
1 {} {0.230286456107 0.381439819777 0.216291149774} H6 21 1
1 {} {0.100338423788 0.46366288517 0.161046914947} H7 22 1
1 {} {0.111324141822 0.439730598021 0.273276897542} H8 23 1
1 {} {0.14926987015 0.417690095279 0.187472587679} H9 24 1
1 {} {0.164411915894 0.586121585711 0.0913500209021} H10 25 1
1 {} {0.0946705783177 0.586007202891 0.281820216744} H11 26 1
1 {} {0.366871906513 0.560893428488 0.254168267245} H12 27 1
1 {} {0.349347843761 0.59977327728 0.405135010382} H13 28 1
1 {} {0.463677927998 0.424051889752 0.397467916259} H14 29 1
1 {} {0.441772226045 0.45914817141 0.248070759462} H15 30 1
1 {} {0.333357948362 0.374649891393 0.428241568766} H16 31 1
1 {} {0.404306580143 0.389575962781 0.507810932636} H17 32 1
1 {} {0.304099467479 0.478109124387 0.54297480541} H18 33 1
1 {} {0.351735158564 0.492008683621 0.597920666202} H19 34 1
1 {} {0.484498699224 0.571123254072 0.305031037978} H20 35 1
1 {} {0.467462926608 0.578346103078 0.410986590106} H21 36 1
6 {} {0.655102937405 0.637088535636 0.502830956512} C4 37 1
14 {} {0.615613738417 0.573259657088 0.45493346407} Si6 38 1
14 {} {0.652753500441 0.723758522757 0.458023923041} Si7 39 1
8 {} {0.613330473273 0.581540456607 0.345286439472} O5 40 1
8 {} {0.635306727894 0.498516876852 0.479193571255} O6 41 1
6 {} {0.558512942303 0.579402050852 0.504005343128} C5 42 1
6 {} {0.60516480736 0.77421432578 0.502710258703} C6 43 1
8 {} {0.648413960481 0.713002735958 0.347514050047} O7 44 1
8 {} {0.700362364559 0.765104450447 0.473649761453} O8 45 1
14 {} {0.645913933702 0.420651261652 0.451302518167} Si8 46 1
7 {} {0.600591530319 0.368468010567 0.46946590761} N4 47 1
14 {} {0.581044648061 0.319242371021 0.38090070192} Si9 48 1
14 {} {0.575933413235 0.36515046985 0.575845889956} Si10 49 1
7 {} {0.611136997803 0.383926271552 0.662886465534} N5 50 1
7 {} {0.616069126852 0.256556073338 0.34365263135} N6 51 1
1 {} {0.650967792332 0.638650432014 0.57593304497} H22 52 1
1 {} {0.689162465616 0.618303970292 0.490395254549} H23 53 1
1 {} {0.62564682153 0.623921198908 0.323459302653} H24 54 1
1 {} {0.558684515706 0.569449985443 0.576102762726} H25 55 1
1 {} {0.536450812798 0.542467116217 0.47219372497} H26 56 1
1 {} {0.544087768011 0.629385744797 0.493137068602} H27 57 1
1 {} {0.604412637574 0.824633087129 0.473325615376} H28 58 1
1 {} {0.607223074111 0.779724353489 0.575644912269} H29 59 1
1 {} {0.573095717274 0.750034251943 0.487504371101} H30 60 1
1 {} {0.656470212271 0.750393673486 0.309570762587} H31 61 1
1 {} {0.700710151141 0.80015334704 0.518274716059} H32 62 1
1 {} {0.657469467419 0.41558745136 0.354564598828} H33 63 1
1 {} {0.68510739642 0.400265832968 0.506101211613} H34 64 1
1 {} {0.539265785974 0.287238353771 0.413790585229} H35 65 1
1 {} {0.572872996424 0.36211255929 0.301327903425} H36 66 1
1 {} {0.538738363973 0.414550411863 0.582118198069} H37 67 1
1 {} {0.558715855986 0.295743925826 0.587635484318} H38 68 1
1 {} {0.617710312548 0.432507094092 0.677829334368} H39 69 1
1 {} {0.638148430405 0.354802057715 0.675974778611} H40 70 1
1 {} {0.640696592228 0.26761679632 0.299385716534} H41 71 1
1 {} {0.625626931479 0.218792423441 0.384876349906} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end